4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoic acid

C8H12N4O4 — CID 43646809

IUPAC4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)c1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H12N4O4/c1-12(4-2-3-5(13)14)6-7(15)9-8(16)11-10-6/h2-4H2,1H3,(H,13,14)(H2,9,11,15,16)
InChIKeyFHXRDGQXOIPJPK-UHFFFAOYSA-N
MW228.21 g/mol
LogP-1.24
Rot. Bonds5

About 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoic acid

4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoic acid (PubChem CID 43646809) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoic acid
PubChem CID43646809
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)c1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H12N4O4/c1-12(4-2-3-5(13)14)6-7(15)9-8(16)11-10-6/h2-4H2,1H3,(H,13,14)(H2,9,11,15,16)
InChIKeyFHXRDGQXOIPJPK-UHFFFAOYSA-N
XLogP-1.24
TPSA119.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoic acid with MolForge

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Related Compounds

4-((3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino)butanoic acid
CID 1591577
2-((3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino)butanoic acid
CID 3457387
(2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoic acid
CID 1408876
(2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoic acid
CID 1408877
4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoate
CID 1591576
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]pentanoic acid
CID 3554584
4-[(2,4-Dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butanoic acid
CID 43410473
1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperidine-4-carboxylic acid
CID 43431809
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]butanoic acid
CID 43646810
3-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]propanoic acid
CID 43646817
4-[(2,4-Dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-methylamino]butanoic acid
CID 43646840
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-propan-2-ylamino]propanoic acid
CID 54925790

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoic acid?
The IUPAC name of 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoic acid (CID 43646809) is 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoic acid is CN(CCCC(=O)O)c1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoic acid?
The InChIKey is FHXRDGQXOIPJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-12(4-2-3-5(13)14)6-7(15)9-8(16)11-10-6/h2-4H2,1H3,(H,13,14)(H2,9,11,15,16).
What are the key properties of 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoic acid?
4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoic acid has a molecular weight of 228.21 g/mol, XLogP of -1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]butanoic acid is sourced from PubChem (CID 43646809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).